1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-2-phenylethanone

C20H21BrN2O3 — CID 86580332

IUPAC1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-2-phenylethanone
SMILESO=C(COc1ccc(Br)cc1)N1CCN(C(=O)Cc2ccccc2)CC1
InChIInChI=1S/C20H21BrN2O3/c21-17-6-8-18(9-7-17)26-15-20(25)23-12-10-22(11-13-23)19(24)14-16-4-2-1-3-5-16/h1-9H,10-15H2
InChIKeyVBUQDQIXFCMDEH-UHFFFAOYSA-N
MW417.30 g/mol
LogP2.74
Rot. Bonds5

About 1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-2-phenylethanone

1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-2-phenylethanone (PubChem CID 86580332) has the molecular formula C20H21BrN2O3 and a molecular weight of 417.30 g/mol. Its IUPAC name is 1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-2-phenylethanone
PubChem CID86580332
Molecular FormulaC20H21BrN2O3
Molecular Weight417.30 g/mol
Exact Mass416.07
IUPAC Name1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-2-phenylethanone
SMILESO=C(COc1ccc(Br)cc1)N1CCN(C(=O)Cc2ccccc2)CC1
InChIInChI=1S/C20H21BrN2O3/c21-17-6-8-18(9-7-17)26-15-20(25)23-12-10-22(11-13-23)19(24)14-16-4-2-1-3-5-16/h1-9H,10-15H2
InChIKeyVBUQDQIXFCMDEH-UHFFFAOYSA-N
XLogP2.74
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-2-phenylethanone (CID 86580332) is 1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-2-phenylethanone is O=C(COc1ccc(Br)cc1)N1CCN(C(=O)Cc2ccccc2)CC1.
What is the InChIKey of 1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-2-phenylethanone?
The InChIKey is VBUQDQIXFCMDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O3/c21-17-6-8-18(9-7-17)26-15-20(25)23-12-10-22(11-13-23)19(24)14-16-4-2-1-3-5-16/h1-9H,10-15H2.
What are the key properties of 1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-2-phenylethanone?
1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-2-phenylethanone has a molecular weight of 417.30 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 86580332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).